WebMO Job Summary
273136: C9H10 cis beta-methylstyrene C1, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
9
H
10
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-349.065504969 Hartree
ZPE
0.161067 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-348.896293 Hartree
Enthalpy
-348.895349 Hartree
Free Energy
-348.937644 Hartree
C
v
31.228 cal/mol-K
Entropy
89.017 cal/mol-K
Dipole Moment
0.3856 Debye
Server
class (274080)
CPU time
8201.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-349.061037142
1
-349.063416683
2
-349.064066089
3
-349.064280544
4
-349.065236844
5
-349.065399100
6
-349.065480494
7
-349.065489863
8
-349.065495333
9
-349.065497662
10
-349.065502990
11
-349.065504892
12
-349.065504969
13
-349.065504969
14
-349.065504969
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.79931
0.12673134025
b
1.07399
0.03582445026
c
0.87916
0.02932562099
Partial Charges
Atom
Symbol
Charge
1
C
-0.606716
2
C
0.070287
3
C
-0.447330
4
C
1.333813
5
C
-0.347303
6
C
-0.101428
7
C
-0.114592
8
C
-0.086229
9
C
-0.689652
10
H
0.098912
11
H
0.082696
12
H
0.082767
13
H
0.083062
14
H
0.083194
15
H
0.082820
16
H
0.081382
17
H
0.136668
18
H
0.134776
19
H
0.122872
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
51.1408
0.1654
2
A
126.4549
0.1903
3
A
163.1204
0.8946
4
A
222.4635
0.4775
5
A
291.8577
0.4760
6
A
414.7679
1.5886
7
A
418.2792
0.0379
8
A
470.1214
0.2000
9
A
526.2308
16.9432
10
A
635.3429
0.5208
11
A
671.7766
6.6565
12
A
710.2430
41.8375
13
A
713.8233
12.8240
14
A
783.6721
32.8774
15
A
821.4438
13.3620
16
A
854.1776
0.1374
17
A
931.1985
6.5181
18
A
934.7074
12.6272
19
A
978.6674
0.0646
20
A
994.5391
0.0050
21
A
1002.1053
1.6962
22
A
1019.1301
0.0860
23
A
1049.8187
2.5730
24
A
1062.9576
4.0749
25
A
1090.5209
2.1687
26
A
1110.0153
3.9905
27
A
1183.0654
0.0188
28
A
1206.2600
0.4532
29
A
1209.9462
0.1772
30
A
1277.1339
0.3106
31
A
1333.8707
0.4733
32
A
1361.7463
0.4130
33
A
1406.8107
5.5808
34
A
1444.5074
8.2532
35
A
1478.5560
8.8281
36
A
1488.3826
6.3876
37
A
1494.2443
4.6376
38
A
1530.5147
10.2090
39
A
1611.6382
0.9400
40
A
1639.2347
4.7548
41
A
1693.4612
2.9958
42
A
3010.0309
26.0001
43
A
3054.7998
21.3672
44
A
3103.3151
4.5816
45
A
3118.5586
4.3272
46
A
3139.3717
34.1876
47
A
3154.7520
6.4170
48
A
3162.0651
0.4009
49
A
3171.8410
22.1703
50
A
3183.7649
22.9810
51
A
3193.9241
6.5594
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905